5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine

C16H17N7 — CID 172903864

IUPAC5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nccc(N2CC3CC(C2)N3c2ccn3nccc3n2)n1
InChIInChI=1S/C16H17N7/c1-11-17-5-2-14(19-11)21-9-12-8-13(10-21)23(12)16-4-7-22-15(20-16)3-6-18-22/h2-7,12-13H,8-10H2,1H3
InChIKeyZYYWVMRNDRJOTQ-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.30
Rot. Bonds2

About 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine

5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 172903864) has the molecular formula C16H17N7 and a molecular weight of 307.36 g/mol. Its IUPAC name is 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID172903864
Molecular FormulaC16H17N7
Molecular Weight307.36 g/mol
Exact Mass307.15
IUPAC Name5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nccc(N2CC3CC(C2)N3c2ccn3nccc3n2)n1
InChIInChI=1S/C16H17N7/c1-11-17-5-2-14(19-11)21-9-12-8-13(10-21)23(12)16-4-7-22-15(20-16)3-6-18-22/h2-7,12-13H,8-10H2,1H3
InChIKeyZYYWVMRNDRJOTQ-UHFFFAOYSA-N
XLogP1.30
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-Piperidin-1-yl-1-(2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine
CID 71225871
N,N-dimethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-3-amine
CID 176142001
5-(3-azabicyclo[3.1.1]heptan-3-yl)-N,N-dimethylpyrazolo[1,5-a]pyrimidin-3-amine
CID 176142033
6-ethyl-1-methyl-4-[4-(2-pyrimidinyl)-1-piperazinyl]-1H-pyrazolo[3,4-d]pyrimidine
CID 56910064
6-isopropyl-1-methyl-4-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-1H-pyrazolo[3,4-d]pyrimidine
CID 56916156
7-(2-Methylimidazol-1-yl)-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 53183292
5-Chloro-7-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 134795142
1-Butyl-4-[7-(2-methyl-1H-imidazol-1-YL)pyrazolo[1,5-A]pyrimidin-5-YL]piperazine
CID 53183289
7-[(3R)-3-fluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidine
CID 146495670
N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyrazin-5-amine
CID 137861347
7-(3-Fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 142475971
3-(6-Ethyl-5-fluoropyrimidin-4-yl)-6-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-3,6-diazabicyclo[3.1.1]heptane
CID 172005357

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine (CID 172903864) is 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine is Cc1nccc(N2CC3CC(C2)N3c2ccn3nccc3n2)n1.
What is the InChIKey of 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is ZYYWVMRNDRJOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7/c1-11-17-5-2-14(19-11)21-9-12-8-13(10-21)23(12)16-4-7-22-15(20-16)3-6-18-22/h2-7,12-13H,8-10H2,1H3.
What are the key properties of 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine?
5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 307.36 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 172903864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).